Free energies of hydration from thermodynamic integration: Comparison of molecular mechanics force fields and evaluation of calculation accuracy

✍ Scribed by Helms, Volkhard; Wade, Rebecca C.

• Publisher: John Wiley and Sons
• Year: 1997
• Tongue: English
• Weight: 283 KB
• Volume: 18
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/(sici)1096-987x(199703)18:4<449::aid-jcc1>3.0.co;2-t

✦ Synopsis

Four commonly used molecular mechanics force fields, CHARMM22, OPLS, CVFF, and GROMOS87, are compared for their ability to reproduce experimental Ž . Ž . free energies of hydration ⌬G from molecular dynamics MD simulations hydr for a set of small nonpolar and polar organic molecules: propane, cyclopropane, dimethylether, and acetone. ⌬G values were calculated by multiconfiguration hydr